N-[5-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide

C31H24N8O3 — CID 58008945

About N-[5-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide

N-[5-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide (PubChem CID 58008945) has the molecular formula C31H24N8O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[5-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide
• PubChem CID: 58008945
• Molecular Formula: C31H24N8O3
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.20
• IUPAC Name: N-[5-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2cc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4)c4ncnc(N)c34)ccc2o1
• InChI: InChI=1S/C31H24N8O3/c1-17-7-6-8-19-13-22(39(30(41)25(17)19)21-9-4-3-5-10-21)15-38-29-26(28(32)33-16-34-29)27(37-38)20-11-12-24-23(14-20)36-31(42-24)35-18(2)40/h3-14,16H,15H2,1-2H3,(H2,32,33,34)(H,35,36,40)
• InChIKey: AGZWRHMGHQGYHA-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 146.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide?

The IUPAC name of N-[5-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide (CID 58008945) is N-[5-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide.

What is the SMILES notation for N-[5-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide?

The canonical SMILES for N-[5-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide is CC(=O)Nc1nc2cc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4)c4ncnc(N)c34)ccc2o1.

What is the InChIKey of N-[5-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide?

The InChIKey is AGZWRHMGHQGYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N8O3/c1-17-7-6-8-19-13-22(39(30(41)25(17)19)21-9-4-3-5-10-21)15-38-29-26(28(32)33-16-34-29)27(37-38)20-11-12-24-23(14-20)36-31(42-24)35-18(2)40/h3-14,16H,15H2,1-2H3,(H2,32,33,34)(H,35,36,40).

What are the key properties of N-[5-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide?

N-[5-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide has a molecular weight of 556.59 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide is sourced from PubChem (CID 58008945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).